(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one

C12H12O3S — CID 71734656

IUPAC(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one
SMILESCC(=O)C1=C(C)OC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C12H12O3S/c1-7(13)12-8(2)15-11(14)6-9(12)10-4-3-5-16-10/h3-5,9H,6H2,1-2H3/t9-/m1/s1
InChIKeyJBRVCAOYCFHAJU-SECBINFHSA-N
MW236.29 g/mol
LogP2.64
Rot. Bonds2

About (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one

(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one (PubChem CID 71734656) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one
PubChem CID71734656
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one
SMILESCC(=O)C1=C(C)OC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C12H12O3S/c1-7(13)12-8(2)15-11(14)6-9(12)10-4-3-5-16-10/h3-5,9H,6H2,1-2H3/t9-/m1/s1
InChIKeyJBRVCAOYCFHAJU-SECBINFHSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-5-(thiophen-2-yl)cyclohex-2-en-1-one
CID 658774
7-Thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 15616470
7,7-dimethyl-4-thien-2-yl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 4918016
3-Hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one
CID 4052839
methyl 3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-3-(thiophen-2-yl)propanoate
CID 71704820
3,3,6,6-tetramethyl-9-(thiophen-2-yl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1067921
7,7-Dimethyl-4-(3-methyl-2-thienyl)-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
CID 4916983
cis-ethyl (1S,2S)-1-fluoro-2-(thiophene-2-carbonyl)cyclopropane-1-carboxylate
CID 102131962
Ethyl 4-oxo-6-thiophen-2-yl-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 135049940
3,3,6,6-tetramethyl-9-(3-methylthiophen-2-yl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1146967
9-(thiophen-2-yl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2921090
ethyl 4-(5-ethyl(2-thienyl))-2,7,7-trimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylate
CID 3879734

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one?
The IUPAC name of (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one (CID 71734656) is (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one.
What is the SMILES notation for (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one?
The canonical SMILES for (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one is CC(=O)C1=C(C)OC(=O)C[C@@H]1c1cccs1.
What is the InChIKey of (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one?
The InChIKey is JBRVCAOYCFHAJU-SECBINFHSA-N. The full InChI is InChI=1S/C12H12O3S/c1-7(13)12-8(2)15-11(14)6-9(12)10-4-3-5-16-10/h3-5,9H,6H2,1-2H3/t9-/m1/s1.
What are the key properties of (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one?
(4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one has a molecular weight of 236.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyran-2-one is sourced from PubChem (CID 71734656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).